1-[(4-acetamidophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide

• ChemBase编号: 438215
• 分子式: C24H27N5O2
• 平均质量: 417.50348
• 单一同位素质量: 417.21647513
• SMILES: N1(C(C(=O)Nc2ccc(n3nccc3)cc2)CCCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCCC1C(=O)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C24H27N5O2/c1-18(30)26-20-8-6-19(7-9-20)17-28-15-3-2-5-23(28)24(31)27-21-10-12-22(13-11-21)29-16-4-14-25-29/h4,6-14,16,23H,2-3,5,15,17H2,1H3,(H,26,30)(H,27,31)
• InChIKey: XDACXLVVHRHSPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-acetamidophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• IUPAC传统名: 1-[(4-acetamidophenyl)methyl]-N-[4-(pyrazol-1-yl)phenyl]piperidine-2-carboxamide
• 别名: 1-[4-(acetylamino)benzyl]-N-[4-(1H-pyrazol-1-yl)phenyl]-2-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.062048
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3391033
• LogD (pH = 7.4): 2.922674
• Log P: 3.212779
• 摩尔折射率: 124.0746 cm^3
• 极化性: 46.762108 Å^3
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.05
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6